4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile

C21H10N2O2S — CID 102525436

IUPAC4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc3sc4ccccc4c(=O)c3c2)cc1C#N
InChIInChI=1S/C21H10N2O2S/c22-11-13-5-6-15(9-14(13)12-23)25-16-7-8-20-18(10-16)21(24)17-3-1-2-4-19(17)26-20/h1-10H
InChIKeyVNQWRMSJCZMEHL-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.95
Rot. Bonds2

About 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile

4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile (PubChem CID 102525436) has the molecular formula C21H10N2O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile
PubChem CID102525436
Molecular FormulaC21H10N2O2S
Molecular Weight354.39 g/mol
Exact Mass354.05
IUPAC Name4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc3sc4ccccc4c(=O)c3c2)cc1C#N
InChIInChI=1S/C21H10N2O2S/c22-11-13-5-6-15(9-14(13)12-23)25-16-7-8-20-18(10-16)21(24)17-3-1-2-4-19(17)26-20/h1-10H
InChIKeyVNQWRMSJCZMEHL-UHFFFAOYSA-N
XLogP4.95
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile (CID 102525436) is 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc3sc4ccccc4c(=O)c3c2)cc1C#N.
What is the InChIKey of 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile?
The InChIKey is VNQWRMSJCZMEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10N2O2S/c22-11-13-5-6-15(9-14(13)12-23)25-16-7-8-20-18(10-16)21(24)17-3-1-2-4-19(17)26-20/h1-10H.
What are the key properties of 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile?
4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile has a molecular weight of 354.39 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxothioxanthen-2-yl)oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 102525436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).